ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate

C15H11N3O2 — CID 13037309

IUPACethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#N)c12
InChIInChI=1S/C15H11N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-6,8,18H,2H2,1H3
InChIKeyFBYCPOKTFVGCJS-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.76
Rot. Bonds2

About ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037309) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037309
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Nameethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#N)c12
InChIInChI=1S/C15H11N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-6,8,18H,2H2,1H3
InChIKeyFBYCPOKTFVGCJS-UHFFFAOYSA-N
XLogP2.76
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13037309) is ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#N)c12.
What is the InChIKey of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FBYCPOKTFVGCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-6,8,18H,2H2,1H3.
What are the key properties of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).